1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine

C18H16Cl2N2 — CID 154697947

IUPAC1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine
SMILESNC1(Cl)C=CC=C(N(c2ccccc2)c2ccccc2)C1Cl
InChIInChI=1S/C18H16Cl2N2/c19-17-16(12-7-13-18(17,20)21)22(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17H,21H2
InChIKeyNJUZMRMTCPCDDQ-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.78
Rot. Bonds3

About 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine

1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 154697947) has the molecular formula C18H16Cl2N2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine
PubChem CID154697947
Molecular FormulaC18H16Cl2N2
Molecular Weight331.25 g/mol
Exact Mass330.07
IUPAC Name1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine
SMILESNC1(Cl)C=CC=C(N(c2ccccc2)c2ccccc2)C1Cl
InChIInChI=1S/C18H16Cl2N2/c19-17-16(12-7-13-18(17,20)21)22(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17H,21H2
InChIKeyNJUZMRMTCPCDDQ-UHFFFAOYSA-N
XLogP4.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine (CID 154697947) is 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine is NC1(Cl)C=CC=C(N(c2ccccc2)c2ccccc2)C1Cl.
What is the InChIKey of 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is NJUZMRMTCPCDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2/c19-17-16(12-7-13-18(17,20)21)22(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17H,21H2.
What are the key properties of 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine?
1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 331.25 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-N,3-N-diphenylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 154697947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).